CID 476735

Qinsryyc

Structural Information

Molecular Formula
C45H67N13O14S
SMILES
CC[C@H](C)[C@@H](C(=O)N[C@@H](CC(=O)N)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CC1=CC=C(C=C1)O)C(=O)N[C@@H](CC2=CC=C(C=C2)O)C(=O)N[C@@H](CS)C(=O)O)NC(=O)[C@H](CCC(=O)N)N
InChI
InChI=1S/C45H67N13O14S/c1-3-22(2)36(58-37(64)27(46)14-15-34(47)62)43(70)55-31(19-35(48)63)41(68)56-32(20-59)42(69)52-28(5-4-16-51-45(49)50)38(65)53-29(17-23-6-10-25(60)11-7-23)39(66)54-30(18-24-8-12-26(61)13-9-24)40(67)57-33(21-73)44(71)72/h6-13,22,27-33,36,59-61,73H,3-5,14-21,46H2,1-2H3,(H2,47,62)(H2,48,63)(H,52,69)(H,53,65)(H,54,66)(H,55,70)(H,56,68)(H,57,67)(H,58,64)(H,71,72)(H4,49,50,51)/t22-,27-,28-,29-,30-,31-,32-,33-,36-/m0/s1
InChIKey
QQOVOAIOSZDKME-NKNAKEOCSA-N
Compound name
(2R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-4-amino-2-[[(2S,3S)-2-[[(2S)-2,5-diamino-5-oxopentanoyl]amino]-3-methylpentanoyl]amino]-4-oxobutanoyl]amino]-3-hydroxypropanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-sulfanylpropanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

1045.4651 Da
Monoisotopic Mass

-6.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1046.4724 323.2
[M+Na]+ 1068.4543 315.2
[M-H]- 1044.4578 330.7
[M+NH4]+ 1063.4989 323.9
[M+K]+ 1084.4283 316.9
[M+H-H2O]+ 1028.4624 298.0
[M+HCOO]- 1090.4633 322.5
[M+CH3COO]- 1104.4790 323.4
[M+Na-2H]- 1066.4398 369.3
[M]+ 1045.4646 356.4
[M]- 1045.4656 356.4
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.