CID 146026587

[pyr1]apelin-12

Structural Information

Molecular Formula
C60H99N21O15S
SMILES
CC(C)C[C@@H](C(=O)N[C@@H](CO)C(=O)N[C@@H](CC1=CN=CN1)C(=O)N[C@@H](CCCCN)C(=O)NCC(=O)N2CCC[C@H]2C(=O)N[C@@H](CCSC)C(=O)N3CCC[C@H]3C(=O)O)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@@H]4CCCN4C(=O)[C@H](CCCN=C(N)N)NC(=O)[C@@H]5CCC(=O)N5
InChI
InChI=1S/C60H99N21O15S/c1-33(2)27-40(76-49(86)36(12-6-21-67-59(62)63)73-55(92)44-15-9-24-80(44)56(93)38(13-7-22-68-60(64)65)74-50(87)37-17-18-46(83)71-37)51(88)78-42(31-82)53(90)77-41(28-34-29-66-32-70-34)52(89)72-35(11-4-5-20-61)48(85)69-30-47(84)79-23-8-14-43(79)54(91)75-39(19-26-97-3)57(94)81-25-10-16-45(81)58(95)96/h29,32-33,35-45,82H,4-28,30-31,61H2,1-3H3,(H,66,70)(H,69,85)(H,71,83)(H,72,89)(H,73,92)(H,74,87)(H,75,91)(H,76,86)(H,77,90)(H,78,88)(H,95,96)(H4,62,63,67)(H4,64,65,68)/t35-,36-,37-,38-,39-,40-,41-,42-,43-,44-,45-/m0/s1
InChIKey
RDEHKCXWTDAMPV-SLUWFFAESA-N
Compound name
(2S)-1-[(2S)-2-[[(2S)-1-[2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-5-(diaminomethylideneamino)-2-[[(2S)-1-[(2S)-5-(diaminomethylideneamino)-2-[[(2S)-5-oxopyrrolidine-2-carbonyl]amino]pentanoyl]pyrrolidine-2-carbonyl]amino]pentanoyl]amino]-4-methylpentanoyl]amino]-3-hydroxypropanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]hexanoyl]amino]acetyl]pyrrolidine-2-carbonyl]amino]-4-methylsulfanylbutanoyl]pyrrolidine-2-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

1385.735 Da
Monoisotopic Mass

-7.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1386.7423 361.5
[M+Na]+ 1408.7242 375.2
[M+NH4]+ 1403.7688 375.7
[M+K]+ 1424.6982 360.4
[M-H]- 1384.7277 371.5
[M+Na-2H]- 1406.7097 379.7
[M]+ 1385.7345 375.7
[M]- 1385.7355 375.7
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.