CID 5495639

Ac-(rantes 13 22)-nh2

Structural Information

Molecular Formula
C54H89N17O12
SMILES
CC[C@H](C)[C@@H](C(=O)N[C@@H](C)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CC(C)C)C(=O)N2CCC[C@H]2C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](C)C(=O)N)NC(=O)[C@H](CC3=CC=C(C=C3)O)NC(=O)[C@H](C)NC(=O)C
InChI
InChI=1S/C54H89N17O12/c1-9-29(4)42(69-47(78)38(27-34-18-20-35(73)21-19-34)67-44(75)31(6)62-33(8)72)50(81)64-32(7)45(76)66-37(15-11-23-61-54(58)59)51(82)70-24-12-17-41(70)49(80)68-39(26-28(2)3)52(83)71-25-13-16-40(71)48(79)65-36(14-10-22-60-53(56)57)46(77)63-30(5)43(55)74/h18-21,28-32,36-42,73H,9-17,22-27H2,1-8H3,(H2,55,74)(H,62,72)(H,63,77)(H,64,81)(H,65,79)(H,66,76)(H,67,75)(H,68,80)(H,69,78)(H4,56,57,60)(H4,58,59,61)/t29-,30-,31-,32-,36-,37-,38-,39-,40-,41-,42-/m0/s1
InChIKey
HXQBDMBIBQQTNB-MLDAAMCUSA-N
Compound name
(2S)-1-[(2S)-2-[[(2S)-2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-2-acetamidopropanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-methylpentanoyl]amino]propanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]-N-[(2S)-1-[(2S)-2-[[(2S)-1-[[(2S)-1-amino-1-oxopropan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]carbamoyl]pyrrolidin-1-yl]-4-methyl-1-oxopentan-2-yl]pyrrolidine-2-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

1167.6876 Da
Monoisotopic Mass

-1.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1168.6949 343.7
[M+Na]+ 1190.6768 331.9
[M-H]- 1166.6803 349.8
[M+NH4]+ 1185.7214 342.4
[M+K]+ 1206.6508 338.3
[M+H-H2O]+ 1150.6849 315.5
[M+HCOO]- 1212.6858 340.1
[M+CH3COO]- 1226.7015 340.2
[M+Na-2H]- 1188.6623 384.9
[M]+ 1167.6871 370.3
[M]- 1167.6881 370.3
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.