CID 484267

(2r)-2-[[2-[[2-[[2-[[2-[[2-(6-aminohexylamino)acetyl]-(3-guanidinopropyl)amino]acetyl]-(3-guanidinopropyl)amino]acetyl]-(benzo[b][1]benzothiepin-5-ylmethyl)amino]acetyl]-(3-guanidinopropyl)amino]acetyl]amino]-5-guanidino-pentanamide

Structural Information

Molecular Formula
C49H80N20O6S
SMILES
C1=CC=C2C(=C1)C=C(C3=CC=CC=C3S2)CN(CC(=O)N(CCCN=C(N)N)CC(=O)N[C@H](CCCN=C(N)N)C(=O)N)C(=O)CN(CCCN=C(N)N)C(=O)CN(CCCN=C(N)N)C(=O)CNCCCCCCN
InChI
InChI=1S/C49H80N20O6S/c50-18-7-1-2-8-19-60-28-41(71)67(25-11-22-63-48(56)57)31-42(72)68(26-12-23-64-49(58)59)32-44(74)69(29-35-27-34-13-3-5-16-38(34)76-39-17-6-4-14-36(35)39)33-43(73)66(24-10-21-62-47(54)55)30-40(70)65-37(45(51)75)15-9-20-61-46(52)53/h3-6,13-14,16-17,27,37,60H,1-2,7-12,15,18-26,28-33,50H2,(H2,51,75)(H,65,70)(H4,52,53,61)(H4,54,55,62)(H4,56,57,63)(H4,58,59,64)/t37-/m1/s1
InChIKey
XZGMAEPBMSTDFJ-DIPNUNPCSA-N
Compound name
(2R)-2-[[2-[[2-[[2-[[2-[[2-(6-aminohexylamino)acetyl]-[3-(diaminomethylideneamino)propyl]amino]acetyl]-[3-(diaminomethylideneamino)propyl]amino]acetyl]-(benzo[b][1]benzothiepin-5-ylmethyl)amino]acetyl]-[3-(diaminomethylideneamino)propyl]amino]acetyl]amino]-5-(diaminomethylideneamino)pentanamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

1076.629 Da
Monoisotopic Mass

-4.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1077.6363 297.3
[M+Na]+ 1099.6182 287.4
[M-H]- 1075.6217 297.3
[M+NH4]+ 1094.6628 295.9
[M+K]+ 1115.5922 287.4
[M+H-H2O]+ 1059.6263 274.1
[M+HCOO]- 1121.6272 294.9
[M+CH3COO]- 1135.6429 296.0
[M+Na-2H]- 1097.6037 343.3
[M]+ 1076.6285 332.4
[M]- 1076.6295 332.4
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.