CID 502155

Ac-cys(x1)-asn-lys-cys(x1)-tyr-cys(x2)-lys-lys-cys(x2)-oh

Structural Information

Molecular Formula
C45H71N13O13S4
SMILES
CC(=O)N[C@H]1CSSC[C@H](NC(=O)[C@@H](NC(=O)[C@@H](NC1=O)CC(=O)N)CCCCN)C(=O)N[C@@H](CC2=CC=C(C=C2)O)C(=O)N[C@H]3CSSC[C@H](NC(=O)[C@@H](NC(=O)[C@@H](NC3=O)CCCCN)CCCCN)C(=O)O
InChI
InChI=1S/C45H71N13O13S4/c1-24(59)50-32-20-72-73-22-34(56-38(63)28(9-3-6-16-47)52-41(66)31(19-36(49)61)55-42(32)67)44(69)54-30(18-25-11-13-26(60)14-12-25)40(65)57-33-21-74-75-23-35(45(70)71)58-39(64)29(10-4-7-17-48)51-37(62)27(53-43(33)68)8-2-5-15-46/h11-14,27-35,60H,2-10,15-23,46-48H2,1H3,(H2,49,61)(H,50,59)(H,51,62)(H,52,66)(H,53,68)(H,54,69)(H,55,67)(H,56,63)(H,57,65)(H,58,64)(H,70,71)/t27-,28-,29-,30-,31-,32-,33-,34-,35-/m0/s1
InChIKey
BOYDVAHRUGGRIS-AGQURRGHSA-N
Compound name
(4R,7S,10S,13R)-13-[[(2S)-2-[[(4R,7S,10S,13R)-13-acetamido-7-(4-aminobutyl)-10-(2-amino-2-oxoethyl)-6,9,12-trioxo-1,2-dithia-5,8,11-triazacyclotetradecane-4-carbonyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-7,10-bis(4-aminobutyl)-6,9,12-trioxo-1,2-dithia-5,8,11-triazacyclotetradecane-4-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

1129.4177 Da
Monoisotopic Mass

-6.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1130.4250 319.6
[M+Na]+ 1152.4069 324.2
[M-H]- 1128.4104 313.7
[M+NH4]+ 1147.4515 318.8
[M+K]+ 1168.3809 305.0
[M+H-H2O]+ 1112.4150 290.2
[M+HCOO]- 1174.4159 318.0
[M+CH3COO]- 1188.4316 319.2
[M+Na-2H]- 1150.3924 337.5
[M]+ 1129.4172 343.0
[M]- 1129.4182 343.0
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.